[(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate

C15H22O6 — CID 132575734

IUPAC[(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H](/C=C/[C@@H](O)[C@H](C)O)[C@H]1CCC(=O)O1
InChIInChI=1S/C15H22O6/c1-4-9(2)15(19)21-13(6-5-11(17)10(3)16)12-7-8-14(18)20-12/h4-6,10-13,16-17H,7-8H2,1-3H3/b6-5+,9-4+/t10-,11+,12+,13+/m0/s1
InChIKeyKDJQJYVWRNNMAM-BEKQLFSSSA-N
MW298.34 g/mol
LogP0.87
Rot. Bonds6

About [(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate

[(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate (PubChem CID 132575734) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate
PubChem CID132575734
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H](/C=C/[C@@H](O)[C@H](C)O)[C@H]1CCC(=O)O1
InChIInChI=1S/C15H22O6/c1-4-9(2)15(19)21-13(6-5-11(17)10(3)16)12-7-8-14(18)20-12/h4-6,10-13,16-17H,7-8H2,1-3H3/b6-5+,9-4+/t10-,11+,12+,13+/m0/s1
InChIKeyKDJQJYVWRNNMAM-BEKQLFSSSA-N
XLogP0.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 44338655
[(1S)-2-hydroxy-1-[(4E)-4-nonylidene-5-oxooxolan-2-yl]ethyl] nonanoate
CID 44338686
3-Isopropyl-4-methyl-pentanoic acid 2-hydroxy-1-[4-(3-isopropyl-4-methyl-pentylidene)-5-oxo-tetrahydro-furan-2-yl]-ethyl ester
CID 44338687
[(1S)-2-hydroxy-1-[(4E)-4-(4-methyl-3-propan-2-ylpentylidene)-5-oxooxolan-2-yl]ethyl] 4-methyl-3-propan-2-ylpentanoate
CID 44338696
3-Methyl-butyric acid (S)-2-hydroxy-1-[4-(3-methyl-butylidene)-5-oxo-tetrahydro-furan-2-yl]-ethyl ester
CID 44338790

Frequently Asked Questions

What is the IUPAC name of [(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate (CID 132575734) is [(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H](/C=C/[C@@H](O)[C@H](C)O)[C@H]1CCC(=O)O1.
What is the InChIKey of [(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate?
The InChIKey is KDJQJYVWRNNMAM-BEKQLFSSSA-N. The full InChI is InChI=1S/C15H22O6/c1-4-9(2)15(19)21-13(6-5-11(17)10(3)16)12-7-8-14(18)20-12/h4-6,10-13,16-17H,7-8H2,1-3H3/b6-5+,9-4+/t10-,11+,12+,13+/m0/s1.
What are the key properties of [(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate?
[(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,4R,5S)-4,5-dihydroxy-1-[(2R)-5-oxooxolan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 132575734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).